Broussoaurone A
PubChem CID: 15298907
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| Compound Synonyms | Broussoaurone A, (2Z)-2-((3,4-dihydroxyphenyl)methylidene)-6-hydroxy-5-(3-methylbut-2-enyl)-1-benzofuran-3-one, (2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-6-hydroxy-5-(3-methylbut-2-enyl)-1-benzofuran-3-one, CHEMBL463019, 160262-52-2 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C(CC2CCCCC2)CC2CCCCC21 |
| Np Classifier Class | Aurones |
| Deep Smiles | CC=CCcccccc6O)))O/C=Ccccccc6)O))O))))))/C5=O))))))))))C |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Aurone flavonoids |
| Scaffold Graph Node Level | OC1C(CC2CCCCC2)OC2CCCCC21 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 562.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | (2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-6-hydroxy-5-(3-methylbut-2-enyl)-1-benzofuran-3-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H18O5 |
| Scaffold Graph Node Bond Level | O=C1C(=Cc2ccccc2)Oc2ccccc21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NYCBUBKYUALZIH-UWVJOHFNSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.15 |
| Logs | -3.706 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.088 |
| Synonyms | broussoaurone a |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, c/C=C1OccC1=O, cO |
| Compound Name | Broussoaurone A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 338.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 338.115 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 338.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.904825799999999 |
| Inchi | InChI=1S/C20H18O5/c1-11(2)3-5-13-9-14-18(10-16(13)22)25-19(20(14)24)8-12-4-6-15(21)17(23)7-12/h3-4,6-10,21-23H,5H2,1-2H3/b19-8- |
| Smiles | CC(=CCC1=CC2=C(C=C1O)O/C(=C\C3=CC(=C(C=C3)O)O)/C2=O)C |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Artocarpus Heterophyllus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Broussonetia Papyrifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Morus Australis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all